162747
  DSViewer          3D                             0

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.3304    1.0631    0.8048 O   0  0  0  0  0  0  0  0  0  1
    4.2484    2.8221   -0.3636 O   0  0  0  0  0  0  0  0  0  2
    5.4106   -1.2921   -0.6229 C   0  0  0  0  0  0  0  0  0  3
    4.5389   -0.1012   -1.0882 C   0  0  3  0  0  0  0  0  0  4
    4.6563   -1.1194    0.7568 C   0  0  3  0  0  0  0  0  0  5
    4.5316    0.3924    0.3735 C   0  0  3  0  0  0  0  0  0  6
    3.0790   -0.5539   -1.4981 C   0  0  0  0  0  0  0  0  0  7
    3.2569   -1.7167    0.6964 C   0  0  0  0  0  0  0  0  0  8
    5.2190   -2.6443   -1.3841 C   0  0  0  0  0  0  0  0  0  9
    6.9147   -0.9287   -0.5337 C   0  0  0  0  0  0  0  0  0 10
    2.4839   -1.4401   -0.3714 C   0  0  0  0  0  0  0  0  0 11
    2.7409   -2.5767    1.8140 C   0  0  0  0  0  0  0  0  0 12
    3.3077    2.3869    0.3125 C   0  0  0  0  0  0  0  0  0 13
    2.1469    3.2818    0.6260 C   0  0  0  0  0  0  0  0  0 14
    5.0424    0.5732   -1.7929 H   0  0  0  0  0  0  0  0  0 15
    5.2550   -1.3295    1.6543 H   0  0  0  0  0  0  0  0  0 16
    5.4303    0.9605    0.6472 H   0  0  0  0  0  0  0  0  0 17
    2.4511    0.3256   -1.6399 H   0  0  0  0  0  0  0  0  0 18
    3.1215   -1.1241   -2.4261 H   0  0  0  0  0  0  0  0  0 19
    7.4804   -1.7997   -0.2028 H   0  0  0  0  0  0  0  0  0 20
    7.0509   -0.1154    0.1791 H   0  0  0  0  0  0  0  0  0 21
    7.2721   -0.6153   -1.5146 H   0  0  0  0  0  0  0  0  0 22
    5.8860   -3.3965   -0.9631 H   0  0  0  0  0  0  0  0  0 23
    5.4511   -2.5036   -2.4398 H   0  0  0  0  0  0  0  0  0 24
    4.1860   -2.9767   -1.2808 H   0  0  0  0  0  0  0  0  0 25
    1.4679   -1.8282   -0.4424 H   0  0  0  0  0  0  0  0  0 26
    1.7273   -2.9041    1.5829 H   0  0  0  0  0  0  0  0  0 27
    2.7344   -2.0033    2.7411 H   0  0  0  0  0  0  0  0  0 28
    3.3858   -3.4477    1.9304 H   0  0  0  0  0  0  0  0  0 29
    2.3043    4.2569    0.1651 H   0  0  0  0  0  0  0  0  0 30
    2.0604    3.4008    1.7061 H   0  0  0  0  0  0  0  0  0 31
    1.2305    2.8395    0.2351 H   0  0  0  0  0  0  0  0  0 32
  1  6  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  7 11  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) ester

> <PUBCHEM_IUPAC_NAME>
(4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UASZOTVHPVEMQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
194.131

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(C1C2(C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2C(C1C2(C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
4  3  3
5  3  3

$$$$
